BioLiP

PDB

BioLiP

PDB CCD ID:

7VG

Number of entries in BioLiP:

Chemical formula:

C14 H12 B Cl O4

InChI:

InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+

InChIKey:

KRQCUYXETWACBK-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
OpenEye OEToolkits 2.0.6	B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O
CACTVS 3.385	OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1
OpenEye OEToolkits 2.0.6	B(c1ccc(c(c1)Cl)C=Cc2cc(cc(c2)O)O)(O)O
ACDLabs 12.01	c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl

Name:

{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

ChEMBL:

CHEMBL4072121

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).